1-(4-bromo-2-chlorophenyl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea

C13H14BrClN4S — CID 2206236

IUPAC1-(4-bromo-2-chlorophenyl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
SMILESCc1cc(CNC(=S)Nc2ccc(Br)cc2Cl)nn1C
InChIInChI=1S/C13H14BrClN4S/c1-8-5-10(18-19(8)2)7-16-13(20)17-12-4-3-9(14)6-11(12)15/h3-6H,7H2,1-2H3,(H2,16,17,20)
InChIKeySUHUYKCKQREDHS-UHFFFAOYSA-N
MW373.71 g/mol
LogP3.63
Rot. Bonds3

About 1-(4-bromo-2-chlorophenyl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea

1-(4-bromo-2-chlorophenyl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea (PubChem CID 2206236) has the molecular formula C13H14BrClN4S and a molecular weight of 373.71 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
PubChem CID2206236
Molecular FormulaC13H14BrClN4S
Molecular Weight373.71 g/mol
Exact Mass371.98
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
SMILESCc1cc(CNC(=S)Nc2ccc(Br)cc2Cl)nn1C
InChIInChI=1S/C13H14BrClN4S/c1-8-5-10(18-19(8)2)7-16-13(20)17-12-4-3-9(14)6-11(12)15/h3-6H,7H2,1-2H3,(H2,16,17,20)
InChIKeySUHUYKCKQREDHS-UHFFFAOYSA-N
XLogP3.63
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.71
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea (CID 2206236) is 1-(4-bromo-2-chlorophenyl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea is Cc1cc(CNC(=S)Nc2ccc(Br)cc2Cl)nn1C.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea?
The InChIKey is SUHUYKCKQREDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN4S/c1-8-5-10(18-19(8)2)7-16-13(20)17-12-4-3-9(14)6-11(12)15/h3-6H,7H2,1-2H3,(H2,16,17,20).
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea?
1-(4-bromo-2-chlorophenyl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea has a molecular weight of 373.71 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea is sourced from PubChem (CID 2206236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).